Materials Data on NbTlO3 by Materials Project
TlNbO3 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eight inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded to six O2- atoms to form corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 35–40°. There are a spread of Nb–O bond distances ranging from 1.99–2.06 Å. In the second Nb5+ site, Nb5+ is bonded to six O2- atoms to form corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 35–40°. There are a spread of Nb–O bond distances ranging from 1.96–2.09 Å. In the third Nb5+ site, Nb5+ is bonded to six O2- atoms to form corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 35–40°. There are a spread of Nb–O bond distances ranging from 1.97–2.08 Å. In the fourth Nb5+ site, Nb5+ is bonded to six O2- atoms to form corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 37–40°. There are a spread of Nb–O bond distances ranging from 1.98–2.08 Å. In the fifth Nb5+ site, Nb5+ is bonded to six O2- atoms to form corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 36–40°. There are a spread of Nb–O bond distances ranging from 1.99–2.07 Å. In the sixth Nb5+ site, Nb5+ is bonded to six O2- atoms to form corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 36–40°. There are a spread of Nb–O bond distances ranging from 1.98–2.06 Å. In the seventh Nb5+ site, Nb5+ is bonded to six O2- atoms to form corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 36–40°. There are two shorter (2.01 Å) and four longer (2.03 Å) Nb–O bond lengths. In the eighth Nb5+ site, Nb5+ is bonded to six O2- atoms to form corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 35–40°. There are a spread of Nb–O bond distances ranging from 1.98–2.07 Å. There are eight inequivalent Tl1+ sites. In the first Tl1+ site, Tl1+ is bonded in a hexagonal planar geometry to six O2- atoms. There are a spread of Tl–O bond distances ranging from 2.75–2.86 Å. In the second Tl1+ site, Tl1+ is bonded in a hexagonal planar geometry to six O2- atoms. There are a spread of Tl–O bond distances ranging from 2.77–2.85 Å. In the third Tl1+ site, Tl1+ is bonded in a hexagonal planar geometry to six O2- atoms. There are a spread of Tl–O bond distances ranging from 2.75–2.85 Å. In the fourth Tl1+ site, Tl1+ is bonded in a hexagonal planar geometry to six O2- atoms. There are a spread of Tl–O bond distances ranging from 2.74–2.90 Å. In the fifth Tl1+ site, Tl1+ is bonded in a hexagonal planar geometry to six O2- atoms. There are a spread of Tl–O bond distances ranging from 2.77–2.86 Å. In the sixth Tl1+ site, Tl1+ is bonded in a hexagonal planar geometry to six O2- atoms. There are a spread of Tl–O bond distances ranging from 2.77–2.85 Å. In the seventh Tl1+ site, Tl1+ is bonded in a hexagonal planar geometry to six O2- atoms. There are a spread of Tl–O bond distances ranging from 2.74–2.87 Å. In the eighth Tl1+ site, Tl1+ is bonded in a hexagonal planar geometry to six O2- atoms. There are a spread of Tl–O bond distances ranging from 2.73–2.87 Å. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two Nb5+ and two Tl1+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two Nb5+ and two Tl1+ atoms. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Nb5+ and two Tl1+ atoms. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to two Nb5+ and two Tl1+ atoms. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to two Nb5+ and two Tl1+ atoms. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to two Nb5+ and two Tl1+ atoms. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to two Nb5+ and two Tl1+ atoms. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to two Nb5+ and two Tl1+ atoms. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to two Nb5+ and two Tl1+ atoms. In the tenth O2- site, O2- is bonded in a 2-coordinate geometry to two Nb5+ and two Tl1+ atoms. In the eleventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Nb5+ and two Tl1+ atoms. In the twelfth O2- site, O2- is bonded in a 2-coordinate geometry to two Nb5+ and two Tl1+ atoms. In the thirteenth O2- site, O2- is bonded in a 2-coordinate geometry to two Nb5+ and two Tl1+ atoms. In the fourteenth O2- site, O2- is bonded in a 2-coordinate geometry to two Nb5+ and two Tl1+ atoms. In the fifteenth O2- site, O2- is bonded in a 2-coordinate geometry to two Nb5+ and two Tl1+ atoms. In the sixteenth O2- site, O2- is bonded in a 2-coordinate geometry to two Nb5+ and two Tl1+ atoms. In the seventeenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Nb5+ and two Tl1+ atoms. In the eighteenth O2- site, O2- is bonded in a 2-coordinate geometry to two Nb5+ and two Tl1+ atoms. In the nineteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Nb5+ and two Tl1+ atoms. In the twentieth O2- site, O2- is bonded in a 2-coordinate geometry to two Nb5+ and two Tl1+ atoms. In the twenty-first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Nb5+ and two Tl1+ atoms. In the twenty-second O2- site, O2- is bonded in a 2-coordinate geometry to two Nb5+ and two Tl1+ atoms. In the twenty-third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Nb5+ and two Tl1+ atoms. In the twenty-fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Nb5+ and two Tl1+ atoms.